HMDB0033522 RDKit 3D Oxopurpureine 47 50 0 0 0 0 0 0 0 0999 V2000 -5.4852 2.9602 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 1.6425 -0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 1.2842 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 2.2495 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 1.9316 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 0.6141 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -0.3192 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -0.0190 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2754 -1.0255 -0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 -2.3597 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 0.2715 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -1.0046 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -2.1070 -0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -2.9999 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -1.2926 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 -2.5515 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -3.5396 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0688 -0.2807 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -0.5566 -0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 -0.5075 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6631 1.0107 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 2.0082 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 3.2833 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 3.5396 0.6908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 2.5988 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 1.3028 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 2.9596 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 4.1375 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5863 2.9577 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 3.6741 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 3.2947 1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 3.2849 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -1.3104 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -2.8210 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 -2.9196 -1.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1366 -2.4030 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3467 -3.1310 0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 -2.5380 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -4.0074 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0738 -3.7231 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -4.4913 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6624 -3.3188 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 0.4094 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 -1.3612 -1.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5996 -0.5903 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 1.7076 0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9186 4.0559 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 8 3 1 0 26 11 1 0 27 5 1 0 26 21 1 0 1 29 1 0 1 30 1 0 1 31 1 0 4 32 1 0 7 33 1 0 10 34 1 0 10 35 1 0 10 36 1 0 14 37 1 0 14 38 1 0 14 39 1 0 17 40 1 0 17 41 1 0 17 42 1 0 20 43 1 0 20 44 1 0 20 45 1 0 22 46 1 0 23 47 1 0 M END